tetraconazole_CONF148_water

Title:	tetraconazole_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206012
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF148_water
Cl	-1.225576	-0.087517	-2.431760
Cl	-4.979796	2.756757	0.076126
F	3.050262	-0.063933	-1.405866
F	4.087695	1.538954	-0.402034
F	4.280958	-1.904296	0.229676
F	5.350089	-0.283502	1.232618
O	2.714123	0.243980	0.785981
N	-0.859147	-2.061639	0.976967
N	-0.861134	-2.855163	-0.097226
N	-2.893041	-2.818623	0.855934
C	0.352027	-0.055878	0.266407
C	0.264866	-1.208255	1.276163
C	1.458477	0.926531	0.639043
C	-0.966820	0.670519	0.174726
C	-1.751747	0.690709	-0.976086
C	-1.477211	1.324484	1.295501
C	3.596814	0.287777	-0.214041
C	-2.982917	1.329157	-1.019381
C	-2.700274	1.970100	1.285714
C	-2.077021	-2.035095	1.517752
C	-3.445369	1.963461	0.118762
C	4.766177	-0.652372	0.071444
C	-2.095250	-3.285178	-0.122099
H	0.588738	-0.487770	-0.705661
H	1.171963	-1.809101	1.257925
H	0.138413	-0.840667	2.294393
H	1.518116	1.728797	-0.098023
H	1.269519	1.388899	1.607486
H	-0.912293	1.326079	2.219462
H	-3.568441	1.326898	-1.928108
H	-3.062203	2.464479	2.175888
H	-2.314940	-1.459437	2.398338
H	5.504966	-0.644834	-0.730657
H	-2.436039	-3.973215	-0.880099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.732478
Cl2	C21	1.727890
F3	C17	1.357522
F4	C17	1.357111
F5	C22	1.351957
F6	C22	1.351053
O7	C13	1.436702
O7	C17	1.334581
N8	C12	1.442632
N8	N9	1.335505
N8	C20	1.332805
N9	C23	1.307124
N10	C23	1.345620
N10	C20	1.310652
C11	C12	1.534659
C11	C13	1.525849
C11	C14	1.508448
C11	H24	1.089715
C12	H26	1.089910
C12	H25	1.088197
C13	H27	1.091079
C13	H28	1.089666
C14	C16	1.394384
C14	C15	1.393157
C15	C18	1.387541
C16	C19	1.383040
C16	H29	1.082977
C17	C22	1.527348
C18	C21	1.382596
C18	H30	1.081031
C19	C21	1.384553
C19	H31	1.080654
C20	H32	1.078619
C22	H33	1.090519
C23	H34	1.078933

Solvation input


CPCM Dielectric	-0.03443262Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43121308	Eh
Nuclear Repulsion	2350.45030493	Eh
Electronic Energy	-4411.88151801	Eh
One Electron Energy	-7512.96420270	Eh
Two Electron Energy	3101.08268469	Eh
Potential Energy	-4117.31665932	Eh
Kinetic Energy	2055.88544623	Eh
Virial Ratio	2.00269751
Dispersion correction	-0.019605843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06441	10.01233	0.94792
y	-3.86766	5.37920	1.51154
z	10.57659	-9.38929	1.18730
μ [Debye]			5.44739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43121308	Eh
Final Single Point Energy	-2061.45081893
CPCM Dielectric	-0.03443262	Eh
Nuclear Repulsion	2350.45030493	Eh
Dispersion correction	-0.019605843	Eh

Report data

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